Atomistic study on the structure and thermodynamic properties of Cr7C3, Mn7C3, Fe7C3
Atomistic study on the structure and thermodynamic properties of Cr7C3, Mn7C3, Fe7C3
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DOI：
10.1016/j.actamat.2005.02.039
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发表时间：
2005-05-01
期刊：
影响因子：
9.4
通讯作者：
Seetharaman, S
中科院分区：
文献类型：
--
作者：
Me, JY;Chen, NX;Seetharaman, S
用晶格反转法得到的原子间相互作用势研究了Cr_7C_3，Mn_7C_3，Fe_7C_3的晶体结构和稳定性。Cr_7C_3，Mn_7C_3和Fe_7C_3的结构均为六方晶系，空间群为P_6（3）mc，晶格常数的计算值与实验值基本一致。计算的结合能表明，金属的原子序数的增加是伴随着其碳化物的稳定性下降。计算了与动力学现象有关的声子态密度和振动熵。本工作为研究复杂结构碳化物的性能提供了一种新的方法。(c)2005 Acta Materialia Inc.由爱思唯尔有限公司出版。保留所有权利。
The crystal structures and stabilities of Cr7C3, Mn7C3, Fe7C3 have been investigated using the interatomic potentials obtained by the lattice inversion method. The calculated structures of Cr7C3, Mn7C3 and Fe7C3 are proposed to be hexagonal with P6(3)mc space group and the calculated lattice constants are in basic agreement with the experimental data. The calculated cohesive energies indicate that the increase in the atomic number of the metal is accompanied by the decrease in the stability of its carbides. The phonon density of states and vibrational entropy related to dynamic phenomena are also evaluated. This work provides a new method for studying the properties of carbides with complex structure. (c) 2005 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.